REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2gmi_1_C DATA FIRST_RESID 501 DATA SEQUENCE MQIFVKTLTG KTITLEVEPS DTIENVKAKI QDKEGIPPDQ QRLIFAGKQL DATA SEQUENCE EDGRTLSDYN IQKESTLHLV LRLRGG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 501 M HA 0.000 nan 4.480 nan 0.000 0.000 501 M C 0.000 176.233 176.300 -0.112 0.000 0.000 501 M CA 0.000 55.253 55.300 -0.079 0.000 0.000 501 M CB 0.000 32.548 32.600 -0.087 0.000 0.000 502 Q N 2.011 121.719 119.800 -0.153 0.000 2.257 502 Q HA 0.908 5.248 4.340 0.001 0.000 0.262 502 Q C -0.976 174.763 176.000 -0.434 0.000 0.997 502 Q CA -0.985 54.674 55.803 -0.241 0.000 0.873 502 Q CB 3.085 31.703 28.738 -0.200 0.000 1.312 502 Q HN 0.727 nan 8.270 nan 0.000 0.450 503 I N -2.456 117.796 120.570 -0.531 0.000 3.006 503 I HA 0.604 4.774 4.170 0.001 0.000 0.306 503 I C -1.398 174.308 176.117 -0.686 0.000 1.250 503 I CA -1.173 59.735 61.300 -0.653 0.000 0.996 503 I CB 1.772 39.571 38.000 -0.334 0.000 1.261 503 I HN 0.414 nan 8.210 nan 0.000 0.442 504 F N 2.818 122.750 119.950 -0.029 0.000 2.470 504 F HA 0.761 5.289 4.527 0.001 0.000 0.329 504 F C -0.168 175.608 175.800 -0.040 0.000 1.072 504 F CA -1.267 56.718 58.000 -0.024 0.000 0.989 504 F CB 2.104 41.097 39.000 -0.012 0.000 1.193 504 F HN 0.112 nan 8.300 nan 0.000 0.481 505 V N 2.472 122.485 119.914 0.164 0.000 2.443 505 V HA 0.341 4.462 4.120 0.001 0.000 0.293 505 V C -0.306 175.845 176.094 0.093 0.000 1.021 505 V CA -1.000 61.346 62.300 0.076 0.000 0.848 505 V CB 1.530 33.381 31.823 0.046 0.000 0.998 505 V HN 0.686 nan 8.190 nan 0.000 0.424 506 K N 1.764 122.222 120.400 0.096 0.000 2.139 506 K HA 0.812 5.132 4.320 0.001 0.000 0.243 506 K C -0.448 176.239 176.600 0.146 0.000 0.983 506 K CA -0.459 55.912 56.287 0.139 0.000 0.890 506 K CB 1.985 34.622 32.500 0.229 0.000 1.090 506 K HN 0.691 nan 8.250 nan 0.000 0.445 507 T N 0.667 115.287 114.554 0.111 0.000 2.932 507 T HA 0.185 4.536 4.350 0.001 0.000 0.318 507 T C 0.687 175.418 174.700 0.052 0.000 1.265 507 T CA -0.706 61.444 62.100 0.082 0.000 1.036 507 T CB 1.030 69.932 68.868 0.056 0.000 1.209 507 T HN 0.583 nan 8.240 nan 0.000 0.484 508 L N 2.622 123.864 121.223 0.033 0.000 2.137 508 L HA -0.105 4.236 4.340 0.001 0.000 0.213 508 L C 2.099 178.975 176.870 0.010 0.000 1.085 508 L CA 1.924 56.770 54.840 0.009 0.000 0.760 508 L CB -0.413 41.647 42.059 0.000 0.000 0.893 508 L HN 0.817 nan 8.230 nan 0.000 0.434 509 T N -1.542 113.022 114.554 0.016 0.000 3.101 509 T HA -0.091 4.259 4.350 0.001 0.000 0.214 509 T C 1.116 175.823 174.700 0.013 0.000 1.259 509 T CA 1.148 63.256 62.100 0.013 0.000 1.832 509 T CB -0.493 68.384 68.868 0.016 0.000 1.077 509 T HN 0.512 nan 8.240 nan 0.000 0.356 510 G N -0.046 108.764 108.800 0.016 0.000 2.310 510 G HA2 0.145 4.105 3.960 0.001 0.000 0.185 510 G HA3 0.145 4.105 3.960 0.001 0.000 0.185 510 G C -0.062 174.848 174.900 0.017 0.000 1.460 510 G CA -0.412 44.696 45.100 0.013 0.000 0.660 510 G HN 0.237 nan 8.290 nan 0.000 1.081 511 K N 1.029 121.441 120.400 0.020 0.000 2.455 511 K HA 0.293 4.613 4.320 0.001 0.000 0.269 511 K C -0.332 176.287 176.600 0.032 0.000 0.972 511 K CA 0.625 56.926 56.287 0.023 0.000 0.938 511 K CB 0.590 33.106 32.500 0.025 0.000 0.931 511 K HN 0.138 nan 8.250 nan 0.000 0.507 512 T N 1.296 115.868 114.554 0.030 0.000 3.477 512 T HA 0.309 4.659 4.350 0.001 0.000 0.277 512 T C -0.055 174.678 174.700 0.056 0.000 1.090 512 T CA -0.780 61.343 62.100 0.039 0.000 1.635 512 T CB -0.756 68.114 68.868 0.003 0.000 0.817 512 T HN 0.492 nan 8.240 nan 0.000 0.609 513 I N 1.350 121.966 120.570 0.077 0.000 2.823 513 I HA 0.724 4.894 4.170 0.001 0.000 0.290 513 I C 0.304 176.520 176.117 0.166 0.000 1.091 513 I CA -0.555 60.800 61.300 0.091 0.000 1.365 513 I CB 1.256 39.293 38.000 0.061 0.000 1.427 513 I HN 0.442 nan 8.210 nan 0.000 0.583 514 T N 4.609 119.261 114.554 0.165 0.000 2.824 514 T HA 0.656 5.006 4.350 0.001 0.000 0.282 514 T C -0.864 173.872 174.700 0.060 0.000 0.993 514 T CA -0.621 61.602 62.100 0.206 0.000 0.967 514 T CB 1.314 70.385 68.868 0.339 0.000 0.960 514 T HN 0.474 nan 8.240 nan 0.000 0.441 515 L N 2.939 124.149 121.223 -0.022 0.000 2.334 515 L HA 0.634 4.975 4.340 0.001 0.000 0.276 515 L C -0.016 176.810 176.870 -0.075 0.000 1.014 515 L CA -0.686 54.128 54.840 -0.044 0.000 0.815 515 L CB 1.768 43.795 42.059 -0.053 0.000 1.268 515 L HN 0.713 nan 8.230 nan 0.000 0.428 516 E N 1.813 121.984 120.200 -0.049 0.000 2.089 516 E HA 0.529 4.880 4.350 0.001 0.000 0.284 516 E C -0.863 175.703 176.600 -0.056 0.000 1.023 516 E CA -0.197 56.172 56.400 -0.051 0.000 0.819 516 E CB 0.661 30.344 29.700 -0.030 0.000 1.076 516 E HN 0.377 nan 8.360 nan 0.000 0.396 517 V N 0.896 120.766 119.914 -0.073 0.000 3.156 517 V HA 0.772 4.892 4.120 0.001 0.000 0.311 517 V C -0.598 175.458 176.094 -0.064 0.000 1.208 517 V CA -1.048 61.210 62.300 -0.069 0.000 1.063 517 V CB 2.091 33.862 31.823 -0.087 0.000 1.098 517 V HN 0.421 nan 8.190 nan 0.000 0.452 518 E N 0.367 120.533 120.200 -0.057 0.000 2.266 518 E HA 0.612 4.962 4.350 0.001 0.000 0.268 518 E C -2.361 174.206 176.600 -0.055 0.000 0.879 518 E CA -2.376 53.994 56.400 -0.051 0.000 0.762 518 E CB 2.456 32.133 29.700 -0.038 0.000 1.199 518 E HN 0.464 nan 8.360 nan 0.000 0.422 519 P HA -0.193 nan 4.420 nan 0.000 0.217 519 P C 0.658 177.930 177.300 -0.046 0.000 1.148 519 P CA 1.601 64.668 63.100 -0.055 0.000 0.834 519 P CB 0.280 31.952 31.700 -0.047 0.000 0.783 520 S N -2.630 113.047 115.700 -0.038 0.000 2.522 520 S HA -0.017 4.453 4.470 0.001 0.000 0.227 520 S C 0.654 175.237 174.600 -0.028 0.000 0.986 520 S CA 0.107 58.288 58.200 -0.032 0.000 0.929 520 S CB -0.913 62.271 63.200 -0.027 0.000 0.769 520 S HN 0.070 nan 8.310 nan 0.000 0.529 521 D N 3.903 124.285 120.400 -0.030 0.000 2.493 521 D HA 0.151 4.791 4.640 0.001 0.000 0.240 521 D C 0.839 177.130 176.300 -0.014 0.000 1.142 521 D CA 0.641 54.626 54.000 -0.025 0.000 0.872 521 D CB 0.911 41.692 40.800 -0.032 0.000 1.173 521 D HN 0.507 nan 8.370 nan 0.000 0.467 522 T N -0.632 113.919 114.554 -0.005 0.000 2.788 522 T HA 0.164 4.514 4.350 0.001 0.000 0.287 522 T C 1.795 176.508 174.700 0.021 0.000 1.007 522 T CA -0.902 61.204 62.100 0.011 0.000 1.005 522 T CB 0.796 69.669 68.868 0.009 0.000 1.012 522 T HN 0.105 nan 8.240 nan 0.000 0.530 523 I N 1.198 121.798 120.570 0.050 0.000 2.226 523 I HA -0.114 4.056 4.170 0.001 0.000 0.245 523 I C 2.527 178.657 176.117 0.022 0.000 1.100 523 I CA 1.446 62.774 61.300 0.046 0.000 1.374 523 I CB -1.633 36.418 38.000 0.084 0.000 1.057 523 I HN 0.810 nan 8.210 nan 0.000 0.413 524 E N 0.814 121.028 120.200 0.023 0.000 2.038 524 E HA -0.285 4.066 4.350 0.001 0.000 0.195 524 E C 1.911 178.515 176.600 0.005 0.000 1.000 524 E CA 1.466 57.874 56.400 0.014 0.000 0.803 524 E CB -0.490 29.218 29.700 0.013 0.000 0.750 524 E HN 0.361 nan 8.360 nan 0.000 0.448 525 N N 0.901 119.603 118.700 0.003 0.000 2.192 525 N HA -0.148 4.592 4.740 0.001 0.000 0.188 525 N C 1.671 177.176 175.510 -0.009 0.000 1.013 525 N CA 0.905 53.952 53.050 -0.004 0.000 0.863 525 N CB -0.031 38.452 38.487 -0.007 0.000 0.990 525 N HN 0.047 nan 8.380 nan 0.000 0.430 526 V N 0.467 120.375 119.914 -0.010 0.000 2.488 526 V HA -0.081 4.039 4.120 0.001 0.000 0.246 526 V C 2.172 178.259 176.094 -0.012 0.000 1.046 526 V CA 1.204 63.493 62.300 -0.018 0.000 1.053 526 V CB -0.297 31.509 31.823 -0.027 0.000 0.679 526 V HN 0.297 nan 8.190 nan 0.000 0.458 527 K N 0.530 120.927 120.400 -0.005 0.000 2.097 527 K HA -0.143 4.177 4.320 0.001 0.000 0.206 527 K C 2.307 178.907 176.600 0.000 0.000 1.049 527 K CA 1.455 57.742 56.287 -0.000 0.000 0.933 527 K CB -0.386 32.116 32.500 0.004 0.000 0.717 527 K HN 0.474 nan 8.250 nan 0.000 0.442 528 A N 2.109 124.928 122.820 -0.001 0.000 1.858 528 A HA -0.212 4.108 4.320 0.001 0.000 0.216 528 A C 1.890 179.473 177.584 -0.002 0.000 1.190 528 A CA 1.602 53.639 52.037 -0.001 0.000 0.617 528 A CB -0.344 18.655 19.000 -0.002 0.000 0.827 528 A HN 0.200 nan 8.150 nan 0.000 0.443 529 K N -0.489 119.907 120.400 -0.006 0.000 2.152 529 K HA -0.068 4.253 4.320 0.001 0.000 0.206 529 K C 1.714 178.313 176.600 -0.002 0.000 1.048 529 K CA 1.441 57.724 56.287 -0.007 0.000 0.933 529 K CB -0.367 32.124 32.500 -0.014 0.000 0.721 529 K HN 0.552 nan 8.250 nan 0.000 0.447 530 I N 0.972 121.541 120.570 -0.001 0.000 2.546 530 I HA -0.251 3.920 4.170 0.001 0.000 0.255 530 I C 2.739 178.860 176.117 0.007 0.000 1.163 530 I CA 0.951 62.254 61.300 0.004 0.000 1.457 530 I CB -0.150 37.853 38.000 0.005 0.000 1.092 530 I HN 0.296 nan 8.210 nan 0.000 0.434 531 Q N 1.183 120.986 119.800 0.005 0.000 1.990 531 Q HA -0.226 4.114 4.340 0.001 0.000 0.200 531 Q C 1.666 177.669 176.000 0.005 0.000 0.980 531 Q CA 1.909 57.715 55.803 0.005 0.000 0.832 531 Q CB 0.116 28.857 28.738 0.004 0.000 0.897 531 Q HN 0.375 nan 8.270 nan 0.000 0.427 532 D N 0.387 120.789 120.400 0.004 0.000 2.158 532 D HA -0.187 4.453 4.640 0.001 0.000 0.197 532 D C 1.630 177.934 176.300 0.006 0.000 0.995 532 D CA 1.388 55.390 54.000 0.004 0.000 0.846 532 D CB -0.095 40.706 40.800 0.002 0.000 0.941 532 D HN 0.269 nan 8.370 nan 0.000 0.456 533 K N 0.060 120.465 120.400 0.007 0.000 2.067 533 K HA -0.046 4.275 4.320 0.001 0.000 0.203 533 K C 1.527 178.135 176.600 0.012 0.000 1.048 533 K CA 0.885 57.178 56.287 0.010 0.000 0.954 533 K CB 0.411 32.919 32.500 0.013 0.000 0.737 533 K HN -0.140 nan 8.250 nan 0.000 0.444 534 E N -1.331 118.876 120.200 0.012 0.000 2.473 534 E HA 0.123 4.473 4.350 0.001 0.000 0.204 534 E C 0.909 177.515 176.600 0.010 0.000 0.994 534 E CA 0.752 57.160 56.400 0.013 0.000 0.945 534 E CB 1.371 31.080 29.700 0.016 0.000 0.990 534 E HN 0.545 nan 8.360 nan 0.000 0.493 535 G N 1.515 110.320 108.800 0.009 0.000 2.175 535 G HA2 -0.222 3.738 3.960 0.001 0.000 0.244 535 G HA3 -0.222 3.738 3.960 0.001 0.000 0.244 535 G C 0.359 175.264 174.900 0.008 0.000 0.982 535 G CA 0.038 45.142 45.100 0.007 0.000 0.641 535 G HN 0.177 nan 8.290 nan 0.000 0.527 536 I N 2.988 123.563 120.570 0.009 0.000 2.533 536 I HA 0.233 4.403 4.170 0.001 0.000 0.284 536 I C -1.598 174.524 176.117 0.008 0.000 1.109 536 I CA -2.154 59.152 61.300 0.009 0.000 1.412 536 I CB 0.221 38.228 38.000 0.011 0.000 1.396 536 I HN 0.012 nan 8.210 nan 0.000 0.543 537 P HA 0.241 nan 4.420 nan 0.000 0.280 537 P C -2.335 174.969 177.300 0.007 0.000 1.244 537 P CA -1.668 61.436 63.100 0.007 0.000 0.784 537 P CB 0.745 32.449 31.700 0.006 0.000 0.913 538 P HA -0.242 nan 4.420 nan 0.000 0.215 538 P C 1.140 178.445 177.300 0.009 0.000 1.163 538 P CA 1.923 65.028 63.100 0.008 0.000 0.894 538 P CB -0.315 31.389 31.700 0.007 0.000 0.791 539 D N -0.786 119.619 120.400 0.008 0.000 2.357 539 D HA -0.213 4.427 4.640 0.001 0.000 0.216 539 D C 1.241 177.546 176.300 0.009 0.000 0.973 539 D CA 1.290 55.295 54.000 0.009 0.000 0.912 539 D CB -1.004 39.800 40.800 0.008 0.000 0.900 539 D HN 0.329 nan 8.370 nan 0.000 0.501 540 Q N -0.800 119.005 119.800 0.009 0.000 2.194 540 Q HA 0.155 4.496 4.340 0.001 0.000 0.214 540 Q C -0.046 175.961 176.000 0.011 0.000 0.838 540 Q CA -0.198 55.611 55.803 0.010 0.000 0.972 540 Q CB 0.827 29.571 28.738 0.009 0.000 1.131 540 Q HN 0.412 nan 8.270 nan 0.000 0.498 541 Q N 0.931 120.738 119.800 0.011 0.000 2.257 541 Q HA 0.415 4.756 4.340 0.001 0.000 0.255 541 Q C -0.735 175.273 176.000 0.013 0.000 0.920 541 Q CA -0.141 55.669 55.803 0.013 0.000 0.927 541 Q CB 1.394 30.139 28.738 0.011 0.000 1.229 541 Q HN -0.098 nan 8.270 nan 0.000 0.433 542 R N 2.635 123.144 120.500 0.015 0.000 2.439 542 R HA 0.472 4.812 4.340 0.001 0.000 0.310 542 R C -1.506 174.804 176.300 0.018 0.000 0.955 542 R CA -0.195 55.914 56.100 0.015 0.000 0.853 542 R CB 0.838 31.148 30.300 0.016 0.000 1.171 542 R HN 0.525 nan 8.270 nan 0.000 0.449 543 L N 5.540 126.767 121.223 0.006 0.000 2.329 543 L HA 0.619 4.959 4.340 0.001 0.000 0.279 543 L C -0.482 176.383 176.870 -0.008 0.000 1.014 543 L CA -0.756 54.085 54.840 0.002 0.000 0.814 543 L CB 1.700 43.746 42.059 -0.021 0.000 1.257 543 L HN 0.523 nan 8.230 nan 0.000 0.424 544 I N 2.622 123.213 120.570 0.035 0.000 2.545 544 I HA 0.415 4.585 4.170 0.001 0.000 0.292 544 I C -1.308 174.874 176.117 0.108 0.000 1.040 544 I CA -0.545 60.786 61.300 0.051 0.000 1.068 544 I CB 2.483 40.540 38.000 0.094 0.000 1.251 544 I HN 0.363 nan 8.210 nan 0.000 0.424 545 F N 5.615 125.505 119.950 -0.101 0.000 2.562 545 F HA 0.659 5.186 4.527 0.001 0.000 0.319 545 F C 0.504 176.286 175.800 -0.030 0.000 1.154 545 F CA -0.758 57.187 58.000 -0.091 0.000 0.931 545 F CB 1.676 40.581 39.000 -0.158 0.000 1.198 545 F HN 0.672 nan 8.300 nan 0.000 0.444 546 A N 4.259 126.597 122.820 -0.803 0.000 2.415 546 A HA 0.172 4.492 4.320 0.001 0.000 0.292 546 A C 1.656 179.077 177.584 -0.272 0.000 1.452 546 A CA 1.645 53.299 52.037 -0.639 0.000 0.750 546 A CB -2.044 16.335 19.000 -1.034 0.000 1.099 546 A HN 2.732 nan 8.150 nan 0.000 0.391 547 G N -1.289 107.429 108.800 -0.137 0.000 2.234 547 G HA2 -0.289 3.671 3.960 0.001 0.000 0.260 547 G HA3 -0.289 3.671 3.960 0.001 0.000 0.260 547 G C 0.144 175.024 174.900 -0.033 0.000 0.987 547 G CA 1.008 46.068 45.100 -0.066 0.000 0.625 547 G HN 1.197 nan 8.290 nan 0.000 0.532 548 K N 0.575 120.953 120.400 -0.036 0.000 2.206 548 K HA 0.438 4.758 4.320 0.001 0.000 0.264 548 K C -0.056 176.512 176.600 -0.054 0.000 0.967 548 K CA -0.605 55.674 56.287 -0.012 0.000 0.844 548 K CB 1.901 34.423 32.500 0.036 0.000 1.099 548 K HN 0.296 nan 8.250 nan 0.000 0.441 549 Q N 4.200 123.982 119.800 -0.031 0.000 2.295 549 Q HA 0.193 4.533 4.340 0.001 0.000 0.259 549 Q C -0.721 175.227 176.000 -0.086 0.000 0.976 549 Q CA -0.404 55.376 55.803 -0.038 0.000 0.923 549 Q CB 0.511 29.249 28.738 0.000 0.000 1.185 549 Q HN 0.479 nan 8.270 nan 0.000 0.410 550 L N 3.439 124.563 121.223 -0.166 0.000 2.417 550 L HA 0.259 4.600 4.340 0.001 0.000 0.268 550 L C 0.035 176.922 176.870 0.028 0.000 1.158 550 L CA 0.014 54.719 54.840 -0.224 0.000 0.819 550 L CB 0.615 42.492 42.059 -0.304 0.000 1.112 550 L HN 0.649 nan 8.230 nan 0.000 0.458 551 E N 0.846 121.165 120.200 0.198 0.000 2.171 551 E HA 0.119 4.469 4.350 0.001 0.000 0.271 551 E C -0.318 176.367 176.600 0.141 0.000 0.916 551 E CA -0.615 55.880 56.400 0.159 0.000 0.774 551 E CB 1.793 31.594 29.700 0.168 0.000 1.128 551 E HN 0.514 nan 8.360 nan 0.000 0.403 552 D N 2.312 122.760 120.400 0.081 0.000 2.172 552 D HA -0.181 4.460 4.640 0.001 0.000 0.196 552 D C 1.815 178.146 176.300 0.052 0.000 0.999 552 D CA 1.629 55.664 54.000 0.059 0.000 0.856 552 D CB -0.013 40.809 40.800 0.037 0.000 0.934 552 D HN 0.673 nan 8.370 nan 0.000 0.453 553 G N -0.579 108.249 108.800 0.046 0.000 2.744 553 G HA2 -0.102 3.858 3.960 0.001 0.000 0.211 553 G HA3 -0.102 3.858 3.960 0.001 0.000 0.211 553 G C 0.583 175.489 174.900 0.010 0.000 1.143 553 G CA -0.052 45.061 45.100 0.023 0.000 0.788 553 G HN 0.124 nan 8.290 nan 0.000 0.534 554 R N 0.535 121.053 120.500 0.030 0.000 2.536 554 R HA 0.423 4.763 4.340 0.001 0.000 0.279 554 R C 0.219 176.528 176.300 0.015 0.000 1.001 554 R CA -0.295 55.791 56.100 -0.024 0.000 1.027 554 R CB 0.887 31.099 30.300 -0.145 0.000 1.096 554 R HN 0.185 nan 8.270 nan 0.000 0.502 555 T N -1.537 112.995 114.554 -0.038 0.000 2.874 555 T HA 0.218 4.568 4.350 0.001 0.000 0.281 555 T C 1.667 176.381 174.700 0.024 0.000 0.994 555 T CA -0.780 61.313 62.100 -0.011 0.000 1.015 555 T CB 0.706 69.551 68.868 -0.038 0.000 1.028 555 T HN 0.454 nan 8.240 nan 0.000 0.523 556 L N 0.834 122.065 121.223 0.014 0.000 2.083 556 L HA -0.072 4.268 4.340 0.001 0.000 0.209 556 L C 3.133 179.988 176.870 -0.026 0.000 1.083 556 L CA 1.471 56.311 54.840 0.001 0.000 0.752 556 L CB -0.710 41.305 42.059 -0.074 0.000 0.899 556 L HN 0.889 nan 8.230 nan 0.000 0.433 557 S N -0.431 115.242 115.700 -0.046 0.000 2.419 557 S HA -0.192 4.278 4.470 0.001 0.000 0.233 557 S C 1.538 176.104 174.600 -0.057 0.000 1.016 557 S CA 1.382 59.552 58.200 -0.050 0.000 0.974 557 S CB -0.209 62.962 63.200 -0.048 0.000 0.786 557 S HN 0.389 nan 8.310 nan 0.000 0.492 558 D N -0.046 120.295 120.400 -0.100 0.000 2.178 558 D HA -0.037 4.604 4.640 0.001 0.000 0.202 558 D C 1.000 177.166 176.300 -0.224 0.000 0.974 558 D CA 1.107 54.991 54.000 -0.194 0.000 0.841 558 D CB -0.277 40.336 40.800 -0.312 0.000 0.953 558 D HN 0.601 nan 8.370 nan 0.000 0.478 559 Y N -0.121 120.165 120.300 -0.023 0.000 2.490 559 Y HA 0.014 4.563 4.550 -0.000 0.000 0.281 559 Y C 0.683 176.596 175.900 0.022 0.000 1.174 559 Y CA -0.220 57.889 58.100 0.014 0.000 1.295 559 Y CB 0.144 38.599 38.460 -0.007 0.000 1.062 559 Y HN -0.146 nan 8.280 nan 0.000 0.522 560 N N 0.810 119.561 118.700 0.085 0.000 2.747 560 N HA -0.236 4.504 4.740 0.001 0.000 0.249 560 N C -0.898 174.593 175.510 -0.032 0.000 1.107 560 N CA 0.343 53.428 53.050 0.059 0.000 0.707 560 N CB -1.578 36.988 38.487 0.132 0.000 1.054 560 N HN 0.375 nan 8.380 nan 0.000 0.555 561 I N 1.244 121.674 120.570 -0.235 0.000 2.308 561 I HA 0.080 4.251 4.170 0.001 0.000 0.293 561 I C 0.779 176.739 176.117 -0.262 0.000 1.078 561 I CA -0.267 60.711 61.300 -0.538 0.000 1.292 561 I CB 0.563 38.149 38.000 -0.690 0.000 1.423 561 I HN 0.131 nan 8.210 nan 0.000 0.493 562 Q N 6.074 125.773 119.800 -0.170 0.000 2.427 562 Q HA 0.342 4.682 4.340 0.001 0.000 0.232 562 Q C -0.078 175.851 176.000 -0.117 0.000 1.018 562 Q CA -0.987 54.754 55.803 -0.103 0.000 0.965 562 Q CB 0.769 29.484 28.738 -0.039 0.000 1.232 562 Q HN 0.399 nan 8.270 nan 0.000 0.510 563 K N 0.694 121.038 120.400 -0.094 0.000 2.527 563 K HA -0.134 4.186 4.320 0.001 0.000 0.278 563 K C -0.385 176.148 176.600 -0.112 0.000 0.981 563 K CA 0.632 56.848 56.287 -0.118 0.000 1.009 563 K CB 0.253 32.707 32.500 -0.076 0.000 0.895 563 K HN 0.715 nan 8.250 nan 0.000 0.493 564 E N -0.091 119.969 120.200 -0.233 0.000 3.496 564 E HA -0.170 4.180 4.350 0.001 0.000 0.300 564 E C -0.778 175.801 176.600 -0.035 0.000 0.877 564 E CA 1.042 57.325 56.400 -0.193 0.000 1.050 564 E CB -1.306 28.455 29.700 0.101 0.000 1.532 564 E HN 0.759 nan 8.360 nan 0.000 0.447 565 S N 0.529 116.178 115.700 -0.085 0.000 2.585 565 S HA 0.274 4.745 4.470 0.001 0.000 0.273 565 S C 0.265 174.904 174.600 0.066 0.000 1.339 565 S CA -0.068 58.179 58.200 0.078 0.000 1.028 565 S CB 1.338 64.503 63.200 -0.058 0.000 0.906 565 S HN 0.137 nan 8.310 nan 0.000 0.528 566 T N 3.379 118.048 114.554 0.192 0.000 2.772 566 T HA 0.430 4.780 4.350 0.001 0.000 0.288 566 T C -0.195 174.456 174.700 -0.081 0.000 0.994 566 T CA -0.502 61.658 62.100 0.100 0.000 0.951 566 T CB 0.233 69.172 68.868 0.118 0.000 0.933 566 T HN 0.329 nan 8.240 nan 0.000 0.447 567 L N 3.656 124.814 121.223 -0.108 0.000 2.357 567 L HA 0.475 4.816 4.340 0.001 0.000 0.273 567 L C 0.200 176.899 176.870 -0.284 0.000 1.080 567 L CA -1.021 53.730 54.840 -0.149 0.000 0.803 567 L CB 0.712 42.736 42.059 -0.057 0.000 1.174 567 L HN 0.557 nan 8.230 nan 0.000 0.443 568 H N 3.109 122.222 119.070 0.072 0.000 2.511 568 H HA 0.277 4.833 4.556 0.000 0.000 0.328 568 H C -0.690 174.654 175.328 0.026 0.000 1.044 568 H CA -0.787 55.286 56.048 0.042 0.000 1.212 568 H CB 2.190 31.966 29.762 0.024 0.000 1.428 568 H HN 0.239 nan 8.280 nan 0.000 0.483 569 L N 4.774 126.074 121.223 0.127 0.000 2.278 569 L HA 0.194 4.534 4.340 0.001 0.000 0.287 569 L C -0.641 176.267 176.870 0.064 0.000 1.072 569 L CA -0.389 54.495 54.840 0.073 0.000 0.819 569 L CB 0.629 42.719 42.059 0.053 0.000 1.176 569 L HN 0.297 nan 8.230 nan 0.000 0.435 570 V N 7.257 127.200 119.914 0.048 0.000 2.364 570 V HA 0.385 4.505 4.120 0.001 0.000 0.272 570 V C 0.136 176.244 176.094 0.023 0.000 1.036 570 V CA -0.422 61.898 62.300 0.032 0.000 0.880 570 V CB 1.072 32.910 31.823 0.026 0.000 0.991 570 V HN 0.585 nan 8.190 nan 0.000 0.460 571 L N 5.917 127.152 121.223 0.019 0.000 2.346 571 L HA 0.613 4.953 4.340 0.001 0.000 0.276 571 L C 0.527 177.404 176.870 0.010 0.000 1.006 571 L CA -0.945 53.904 54.840 0.015 0.000 0.817 571 L CB 1.922 43.991 42.059 0.015 0.000 1.272 571 L HN 0.705 nan 8.230 nan 0.000 0.421 572 R N 2.857 123.363 120.500 0.009 0.000 2.480 572 R HA 0.150 4.490 4.340 0.001 0.000 0.303 572 R C -0.340 175.963 176.300 0.006 0.000 0.985 572 R CA -0.481 55.623 56.100 0.006 0.000 1.051 572 R CB 0.260 30.564 30.300 0.006 0.000 0.935 572 R HN 0.559 nan 8.270 nan 0.000 0.410 573 L N 3.876 125.101 121.223 0.004 0.000 2.559 573 L HA 0.030 4.371 4.340 0.001 0.000 0.274 573 L C 0.072 176.944 176.870 0.003 0.000 1.205 573 L CA 0.351 55.193 54.840 0.003 0.000 0.907 573 L CB 0.332 42.392 42.059 0.001 0.000 1.153 573 L HN 0.699 nan 8.230 nan 0.000 0.490 574 R N 3.188 123.690 120.500 0.003 0.000 2.549 574 R HA 0.528 4.869 4.340 0.001 0.000 0.259 574 R C 0.219 176.520 176.300 0.002 0.000 1.095 574 R CA -0.239 55.863 56.100 0.003 0.000 1.148 574 R CB 0.825 31.127 30.300 0.003 0.000 1.181 574 R HN 0.822 nan 8.270 nan 0.000 0.571 575 G N -0.984 107.817 108.800 0.002 0.000 2.535 575 G HA2 0.525 4.485 3.960 0.001 0.000 0.303 575 G HA3 0.525 4.485 3.960 0.001 0.000 0.303 575 G C -0.628 174.272 174.900 0.001 0.000 1.237 575 G CA -0.477 44.624 45.100 0.001 0.000 0.986 575 G HN 0.577 nan 8.290 nan 0.000 0.494 576 G N 0.000 108.800 108.800 0.001 0.000 5.446 576 G HA2 0.000 3.960 3.960 0.001 0.000 0.244 576 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 576 G CA 0.000 45.100 45.100 0.001 0.000 0.502 576 G HN 0.000 nan 8.290 nan 0.000 0.925